CID 167959

21055-88-9

Structural Information

Molecular Formula
C33H26F34N4O8S2
SMILES
CCN(CCOC(=O)NC1=CC(=C(C=C1)C)NC(=O)OCCN(CC)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C33H26F34N4O8S2/c1-4-70(80(74,75)32(64,65)28(54,55)24(46,47)20(38,39)18(34,35)22(42,43)26(50,51)30(58,59)60)8-10-78-16(72)68-14-7-6-13(3)15(12-14)69-17(73)79-11-9-71(5-2)81(76,77)33(66,67)29(56,57)25(48,49)21(40,41)19(36,37)23(44,45)27(52,53)31(61,62)63/h6-7,12H,4-5,8-11H2,1-3H3,(H,68,72)(H,69,73)
InChIKey
UTFFCBMSUHQFKN-UHFFFAOYSA-N
Compound name
2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethyl N-[3-[2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]ethoxycarbonylamino]-4-methylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1316.065 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1317.0723 152.5
[M+Na]+ 1339.0542 152.5
[M+NH4]+ 1334.0988 152.5
[M+K]+ 1355.0282 152.5
[M-H]- 1315.0577 152.5
[M+Na-2H]- 1337.0397 152.5
[M]+ 1316.0645 152.5
[M]- 1316.0655 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.